# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2718a6e0-f0d0-43cf-bf0e-233528fde397/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for BaSiO3 / P2_12_12_1 (19) / materials id 7339](https://mdr.nims.go.jp/datasets/25e7bb85-18cb-48a3-82e2-150616b41e27) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.572581330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.604974730000000, 0.000000000000000 ] # b - 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symbol: Ba # 20 coordinates: [ 0.770458070000000, 0.183930300000000, 0.858462240000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.218694852607466, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.178412936395166, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079919770907611 ] # c*unit_cell: lattice: - [ 4.572581330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.604974730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.512548380000000 ] # c points: - symbol: O # 1 coordinates: [ 0.240727790000000, 0.582518670000000, 0.406807390000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.740727790000000, 0.917481330000000, 0.593192610000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.759272210000000, 0.082518670000000, 0.093192610000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.259272210000000, 0.417481330000000, 0.906807390000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: O # 72 coordinates: [ 0.939639540000000, 0.640335420000000, 0.455547770000000 ] mass: 15.999400 reduced_to: 67 - symbol: Si # 73 coordinates: [ 0.058840476666667, 0.151446985000000, 0.426670180000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.392173810000000, 0.151446985000000, 0.426670180000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.725507143333333, 0.151446985000000, 0.426670180000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.058840476666667, 0.651446985000000, 0.426670180000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.392173810000000, 0.651446985000000, 0.426670180000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 78 coordinates: [ 0.725507143333333, 0.651446985000000, 0.426670180000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 79 coordinates: [ 0.225507143333333, 0.098553015000000, 0.573329820000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.558840476666667, 0.098553015000000, 0.573329820000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 81 coordinates: [ 0.892173810000000, 0.098553015000000, 0.573329820000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 82 coordinates: [ 0.225507143333333, 0.598553015000000, 0.573329820000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 83 coordinates: [ 0.558840476666667, 0.598553015000000, 0.573329820000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 84 coordinates: [ 0.892173810000000, 0.598553015000000, 0.573329820000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 85 coordinates: [ 0.274492856666667, 0.401446985000000, 0.073329820000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.607826190000000, 0.401446985000000, 0.073329820000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.941159523333333, 0.401446985000000, 0.073329820000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.274492856666667, 0.901446985000000, 0.073329820000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.607826190000000, 0.901446985000000, 0.073329820000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 90 coordinates: [ 0.941159523333333, 0.901446985000000, 0.073329820000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 91 coordinates: [ 0.107826190000000, 0.348553015000000, 0.926670180000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 92 coordinates: [ 0.441159523333333, 0.348553015000000, 0.926670180000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 93 coordinates: [ 0.774492856666667, 0.348553015000000, 0.926670180000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 94 coordinates: [ 0.107826190000000, 0.848553015000000, 0.926670180000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 95 coordinates: [ 0.441159523333333, 0.848553015000000, 0.926670180000000 ] mass: 28.085500 reduced_to: 91 - symbol: Si # 96 coordinates: [ 0.774492856666667, 0.848553015000000, 0.926670180000000 ] mass: 28.085500 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.243180643333333, 0.408034850000000, 0.358462240000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.576513976666667, 0.408034850000000, 0.358462240000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.909847310000000, 0.408034850000000, 0.358462240000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.243180643333333, 0.908034850000000, 0.358462240000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.576513976666667, 0.908034850000000, 0.358462240000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.909847310000000, 0.908034850000000, 0.358462240000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.076513976666667, 0.341965150000000, 0.641537760000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.409847310000000, 0.341965150000000, 0.641537760000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.743180643333333, 0.341965150000000, 0.641537760000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.076513976666667, 0.841965150000000, 0.641537760000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.409847310000000, 0.841965150000000, 0.641537760000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.743180643333333, 0.841965150000000, 0.641537760000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.090152690000000, 0.158034850000000, 0.141537760000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.423486023333333, 0.158034850000000, 0.141537760000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.756819356666667, 0.158034850000000, 0.141537760000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.090152690000000, 0.658034850000000, 0.141537760000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.423486023333333, 0.658034850000000, 0.141537760000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.756819356666667, 0.658034850000000, 0.141537760000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.256819356666667, 0.091965150000000, 0.858462240000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 116 coordinates: [ 0.590152690000000, 0.091965150000000, 0.858462240000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 117 coordinates: [ 0.923486023333333, 0.091965150000000, 0.858462240000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 118 coordinates: [ 0.256819356666667, 0.591965150000000, 0.858462240000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 119 coordinates: [ 0.590152690000000, 0.591965150000000, 0.858462240000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 120 coordinates: [ 0.923486023333333, 0.591965150000000, 0.858462240000000 ] mass: 137.327000 reduced_to: 115born_effective_charge:- # 1 (O) - [ -1.835964690000000, -0.128376660000000, -0.006662440000000 ] - [ -0.177218780000000, -2.252501000000000, 0.137665670000000 ] - [ 0.069581620000000, 0.148682760000000, -1.542085510000000 ]- # 2 (O) - [ -1.835964690000000, 0.128376660000000, 0.006662440000000 ] - [ 0.177218780000000, -2.252501000000000, 0.137665670000000 ] - [ -0.069581620000000, 0.148682760000000, -1.542085510000000 ]- # 3 (O) - 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